CID 154699738

N5bk7p9ent

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

C[C@@H](C1=CC2=CC=CC=C2S1=O)NC(=O)N

InChI

InChI=1S/C11H12N2O2S/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)16(10)15/h2-7H,1H3,(H3,12,13,14)/t7-,16?/m0/s1

InChIKey

KGUIRZVMBWMQQZ-RWNHWRGESA-N

Compound name

[(1S)-1-(1-oxo-1-benzothiophen-2-yl)ethyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.06195 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.069226	150.1
[M+Na]+	259.051168	158.1
[M-H]-	235.054674	154.7
[M+NH4]+	254.095773	170.6
[M+K]+	275.025108	154.7
[M+H-H2O]+	219.059210	144.4
[M+HCOO]-	281.060151	169.4
[M+CH3COO]-	295.075801	193.6
[M+Na-2H]-	257.036616	151.6
[M]+	236.06140142	151.2
[M]-	236.06249858	151.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.